Ba3CaHo2(OsO6)2

Alexandria ALEX

Alex-ID: agm010848702 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba3CaHo2(OsO6)2

Alex-ID

agm010848702

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

294.80

Å³

Cell a

5.9038

Cell b

5.9559

Cell c

8.3845

α angle

89.34

β angle

89.86

γ angle

90.18

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3CaHo2(OsO6)2

3.00 · 15.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0458

eV/atom

Formation energy

-2.8626

eV/atom

Corrected total energy

-156.1373

Raw total energy

-147.7099

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0048

DOS at Fermi level

2.4835

Total magnetisation

5.9644

μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ba3CaOs2O9 Ho2O3

Computed at

2025-02-02 13:03:43

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010848702).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010848702
data_agm010848702
_cell_length_a     5.90382
_cell_length_b     5.95589
_cell_length_c     8.38451
_cell_angle_alpha  89.33665
_cell_angle_beta   89.86386
_cell_angle_gamma  90.18182
_cell_volume       294.79814
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.75002 0.75200 0.49276 1.00000
  Ba2 Ba 0.24972 0.24738 0.00321 1.00000
  Ba3 Ba 0.24596 0.25573 0.49686 1.00000
  Ca1 Ca 0.77437 0.69878 0.97245 1.00000
  Ho1 Ho 0.25185 0.75659 0.24587 1.00000
  Ho2 Ho 0.74749 0.23862 0.75190 1.00000
  Os1 Os 0.24894 0.74649 0.75410 1.00000
  Os2 Os 0.75077 0.25795 0.24860 1.00000
  O1 O 0.72174 0.23917 0.48701 1.00000
  O2 O 0.18680 0.73305 0.98732 1.00000
  O3 O 0.03972 0.00799 0.74439 1.00000
  O4 O 0.52484 0.50466 0.23783 1.00000
  O5 O 0.27912 0.76223 0.51712 1.00000
  O6 O 0.77864 0.29527 0.01288 1.00000
  O7 O 0.98235 0.01900 0.25617 1.00000
  O8 O 0.46230 0.48774 0.76295 1.00000
  O9 O 0.99384 0.48678 0.27254 1.00000
  O10 O 0.52002 0.94244 0.79035 1.00000
  O11 O 0.98235 0.53868 0.73575 1.00000
  O12 O 0.50916 0.02946 0.22992 1.00000

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